2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid

C13H20N2O5S — CID 166295198

IUPAC2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNS(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C13H20N2O5S/c16-13(17)11-6-9-20-12(11)10-14-21(18,19)15-7-4-2-1-3-5-8-15/h6,9,14H,1-5,7-8,10H2,(H,16,17)
InChIKeyKVINLJRHOHEQRG-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.58
Rot. Bonds5

About 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid

2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid (PubChem CID 166295198) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid
PubChem CID166295198
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNS(=O)(=O)N1CCCCCCC1
InChIInChI=1S/C13H20N2O5S/c16-13(17)11-6-9-20-12(11)10-14-21(18,19)15-7-4-2-1-3-5-8-15/h6,9,14H,1-5,7-8,10H2,(H,16,17)
InChIKeyKVINLJRHOHEQRG-UHFFFAOYSA-N
XLogP1.58
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(azepan-1-ylsulfonylamino)methyl]furan-2-carboxylic acid
CID 75356375
N-benzylpiperidine-1-sulfonamide
CID 2989594
3-[5-[(piperidin-1-ylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033969
N-[(4-bromophenyl)methyl]azepane-1-sulfonamide
CID 55223918
N-[(4-aminophenyl)methyl]azepane-1-sulfonamide
CID 43604589
N-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-sulfonamide
CID 55206379
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-1-sulfonamide
CID 47149015
N-[[3-(chloromethyl)phenyl]methyl]azepane-1-sulfonamide
CID 65032852
3-bromo-N-piperidin-1-ylsulfonylfuran-2-carboxamide
CID 71859634
2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 61397796
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
CID 103235122
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756

Frequently Asked Questions

What is the IUPAC name of 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid (CID 166295198) is 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNS(=O)(=O)N1CCCCCCC1.
What is the InChIKey of 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid?
The InChIKey is KVINLJRHOHEQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c16-13(17)11-6-9-20-12(11)10-14-21(18,19)15-7-4-2-1-3-5-8-15/h6,9,14H,1-5,7-8,10H2,(H,16,17).
What are the key properties of 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid?
2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid has a molecular weight of 316.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(azocan-1-ylsulfonylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 166295198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).